Molecule

ID:87467

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₃
Molecular Mass
175.23032
Exact Mass
175.11094743
Charge
0
InChI
InChI=1S/C10H13N3/c1-13-10-6-8(4-5-11)2-3-9(10)7-12-13/h2-3,6-7H,4-5,11H2,1H3
InChIKey
KQWMUDLVXSUOOS-UHFFFAOYSA-N
Canonic Smiles
NCCc1ccc2c(c1)n(C)nc2
Isomeric Smiles
n1cc2ccc(cc2n1C)CCN
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.1735344
LogD (pH = 7.4)
-1.44115
Log P
0.8344134
Molar Refractivity
64.5175
Polarizability
21.581856
Polar Surface Area
43.84
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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